methyl N-[(2S)-1-[2-[3-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]naphthalen-2-yl]phenyl]-2,4,5,6-tetrahydropentalen-1-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C50H59N5O6 — CID 158194083

About methyl N-[(2S)-1-[2-[3-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]naphthalen-2-yl]phenyl]-2,4,5,6-tetrahydropentalen-1-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[2-[3-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]naphthalen-2-yl]phenyl]-2,4,5,6-tetrahydropentalen-1-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 158194083) has the molecular formula C50H59N5O6 and a molecular weight of 826.05 g/mol. Its IUPAC name is methyl N-[(2S)-1-[2-[3-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]naphthalen-2-yl]phenyl]-2,4,5,6-tetrahydropentalen-1-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[2-[3-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]naphthalen-2-yl]phenyl]-2,4,5,6-tetrahydropentalen-1-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 158194083
• Molecular Formula: C50H59N5O6
• Molecular Weight: 826.05 g/mol
• Exact Mass: 825.45
• IUPAC Name: methyl N-[(2S)-1-[2-[3-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]naphthalen-2-yl]phenyl]-2,4,5,6-tetrahydropentalen-1-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1CCCC1C1=C2CCCC2=C(c2ccc(-c3ccc4cc(C5=CN=C([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)C5)ccc4c3)cc2)C1)C(C)C
• InChI: InChI=1S/C50H59N5O6/c1-29(2)45(52-49(58)60-5)47(56)54-22-8-12-43(54)41-27-40(38-10-7-11-39(38)41)32-16-14-31(15-17-32)33-18-19-35-25-36(21-20-34(35)24-33)37-26-42(51-28-37)44-13-9-23-55(44)48(57)46(30(3)4)53-50(59)61-6/h14-21,24-25,28-30,43-46H,7-13,22-23,26-27H2,1-6H3,(H,52,58)(H,53,59)/t43?,44-,45-,46-/m0/s1
• InChIKey: GACXHZDYIPMXNP-PPDNLQAASA-N
• XLogP: 9.07
• TPSA: 129.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	826.05
LogP ≤ 5	9.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[2-[3-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]naphthalen-2-yl]phenyl]-2,4,5,6-tetrahydropentalen-1-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[2-[3-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]naphthalen-2-yl]phenyl]-2,4,5,6-tetrahydropentalen-1-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 158194083) is methyl N-[(2S)-1-[2-[3-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]naphthalen-2-yl]phenyl]-2,4,5,6-tetrahydropentalen-1-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[2-[3-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]naphthalen-2-yl]phenyl]-2,4,5,6-tetrahydropentalen-1-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[2-[3-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]naphthalen-2-yl]phenyl]-2,4,5,6-tetrahydropentalen-1-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CCCC1C1=C2CCCC2=C(c2ccc(-c3ccc4cc(C5=CN=C([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)C5)ccc4c3)cc2)C1)C(C)C.

What is the InChIKey of methyl N-[(2S)-1-[2-[3-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]naphthalen-2-yl]phenyl]-2,4,5,6-tetrahydropentalen-1-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is GACXHZDYIPMXNP-PPDNLQAASA-N. The full InChI is InChI=1S/C50H59N5O6/c1-29(2)45(52-49(58)60-5)47(56)54-22-8-12-43(54)41-27-40(38-10-7-11-39(38)41)32-16-14-31(15-17-32)33-18-19-35-25-36(21-20-34(35)24-33)37-26-42(51-28-37)44-13-9-23-55(44)48(57)46(30(3)4)53-50(59)61-6/h14-21,24-25,28-30,43-46H,7-13,22-23,26-27H2,1-6H3,(H,52,58)(H,53,59)/t43?,44-,45-,46-/m0/s1.

What are the key properties of methyl N-[(2S)-1-[2-[3-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]naphthalen-2-yl]phenyl]-2,4,5,6-tetrahydropentalen-1-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[2-[3-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]naphthalen-2-yl]phenyl]-2,4,5,6-tetrahydropentalen-1-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 826.05 g/mol, XLogP of 9.07, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[2-[3-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]naphthalen-2-yl]phenyl]-2,4,5,6-tetrahydropentalen-1-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 158194083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).